4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide

C18H23IN2OS — CID 6439785

IUPAC4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide
SMILESCS/C(=C\c1ccc2cc(C)ccc2[n+]1C)N1CCOCC1.[I-]
InChIInChI=1S/C18H23N2OS.HI/c1-14-4-7-17-15(12-14)5-6-16(19(17)2)13-18(22-3)20-8-10-21-11-9-20;/h4-7,12-13H,8-11H2,1-3H3;1H/q+1;/p-1
InChIKeyZZDZIWNAVJIFOL-UHFFFAOYSA-M
MW442.37 g/mol
LogP-0.03
Rot. Bonds3

About 4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide

4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide (PubChem CID 6439785) has the molecular formula C18H23IN2OS and a molecular weight of 442.37 g/mol. Its IUPAC name is 4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide.

Molecular Properties

Compound Name4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide
PubChem CID6439785
Molecular FormulaC18H23IN2OS
Molecular Weight442.37 g/mol
Exact Mass442.06
IUPAC Name4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide
SMILESCS/C(=C\c1ccc2cc(C)ccc2[n+]1C)N1CCOCC1.[I-]
InChIInChI=1S/C18H23N2OS.HI/c1-14-4-7-17-15(12-14)5-6-16(19(17)2)13-18(22-3)20-8-10-21-11-9-20;/h4-7,12-13H,8-11H2,1-3H3;1H/q+1;/p-1
InChIKeyZZDZIWNAVJIFOL-UHFFFAOYSA-M
XLogP-0.03
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide?
The IUPAC name of 4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide (CID 6439785) is 4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide.
What is the SMILES notation for 4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide?
The canonical SMILES for 4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide is CS/C(=C\c1ccc2cc(C)ccc2[n+]1C)N1CCOCC1.[I-].
What is the InChIKey of 4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide?
The InChIKey is ZZDZIWNAVJIFOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N2OS.HI/c1-14-4-7-17-15(12-14)5-6-16(19(17)2)13-18(22-3)20-8-10-21-11-9-20;/h4-7,12-13H,8-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide?
4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide has a molecular weight of 442.37 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(1,6-dimethylquinolin-1-ium-2-yl)-1-methylsulfanylethenyl]morpholine iodide is sourced from PubChem (CID 6439785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).